============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 5 1.040 5.991 -5.238 4.478 -99.200 -91.000 TRP6 5 1.020 6.925 -3.398 3.358 -99.200 -91.000 PHE 6 1.000 -0.004 -5.999 -2.915 -99.200 -91.000 TYR 13 0.840 -3.966 -1.217 -6.051 -99.200 -91.000 TRP 20 1.040 5.115 1.851 -1.430 -99.200 -91.000 TRP6 20 1.020 5.379 1.316 0.841 -99.200 -91.000 TYR 31 0.840 -3.029 7.735 5.849 -99.200 -91.000 PHE 38 1.000 0.718 -1.170 1.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nsvA10 ASN 1 HA -0.44 0.04 0.19 -0.75 4.76 3.80 2nsvA10 ASN 1 HB2 -0.27 0.05 0.06 -0.04 2.88 2.67 2nsvA10 ASN 1 HB3 -0.34 -0.26 -0.03 -0.04 2.79 2.12 2nsvA10 ASN 1 HD21 -0.19 -0.09 0.02 -0.04 7.03 6.73 2nsvA10 ASN 1 HD22 -0.15 0.03 0.03 -0.04 7.74 7.61 2nsvA10 PRO 2 HA -1.48 0.05 0.46 -0.51 4.44 2.95 2nsvA10 PRO 2 HB2 0.19 0.06 -0.05 -0.04 2.28 2.44 2nsvA10 PRO 2 HB3 0.52 0.04 0.04 -0.04 2.02 2.57 2nsvA10 PRO 2 HG2 -0.15 -0.13 -0.29 -0.04 2.03 1.42 2nsvA10 PRO 2 HG3 -0.12 0.11 -0.07 -0.04 2.03 1.91 2nsvA10 PRO 2 HD2 -0.32 0.06 0.09 -0.04 3.68 3.47 2nsvA10 PRO 2 HD3 -0.46 0.20 0.11 -0.04 3.65 3.47 2nsvA10 GLU 3 H -0.43 0.07 -0.62 -0.55 8.60 7.06 2nsvA10 GLU 3 HA -0.05 0.08 0.34 -0.75 4.29 3.91 2nsvA10 GLU 3 HB2 -0.09 0.04 0.05 -0.04 2.09 2.05 2nsvA10 GLU 3 HB3 -0.15 -0.07 0.05 -0.04 1.99 1.78 2nsvA10 GLU 3 HG2 -0.32 -0.01 -0.08 -0.04 2.34 1.89 2nsvA10 GLU 3 HG3 -0.18 0.07 -0.25 -0.04 2.34 1.94 2nsvA10 ASP 4 H -0.66 0.21 -0.35 -0.55 8.40 7.06 2nsvA10 ASP 4 HA -0.06 0.14 0.59 -0.75 4.63 4.54 2nsvA10 ASP 4 HB2 -0.18 -0.04 -0.04 -0.04 2.71 2.40 2nsvA10 ASP 4 HB3 0.06 -0.02 0.10 -0.04 2.70 2.79 2nsvA10 TRP 5 H -0.45 0.06 -0.40 -0.55 7.97 6.64 2nsvA10 TRP 5 HA 0.14 0.15 0.89 -0.75 4.62 5.04 2nsvA10 TRP 5 HB2 0.37 0.01 0.26 -0.04 3.23 3.83 2nsvA10 TRP 5 HB3 0.18 -0.43 0.26 -0.04 3.23 3.21 2nsvA10 TRP 5 HD1 0.06 0.11 -0.35 -0.04 7.22 7.00 2nsvA10 TRP 5 HE1 0.02 0.06 -0.05 -0.04 10.20 10.19 2nsvA10 TRP 5 HE3 0.30 -0.04 0.02 -0.04 7.59 7.83 2nsvA10 TRP 5 HZ2 -0.05 0.03 -0.07 -0.04 7.44 7.32 2nsvA10 TRP 5 HZ3 -0.48 0.03 -0.13 -0.04 7.13 6.51 2nsvA10 TRP 5 HH2 -0.27 0.05 -0.14 -0.04 7.19 6.79 2nsvA10 PHE 6 H 0.87 -0.26 0.20 -0.55 8.34 8.59 2nsvA10 PHE 6 HA 0.11 0.22 0.51 -0.75 4.62 4.71 2nsvA10 PHE 6 HB2 0.38 -0.09 0.01 -0.04 3.15 3.41 2nsvA10 PHE 6 HB3 0.17 0.46 -0.23 -0.04 3.06 3.42 2nsvA10 PHE 6 HD2 -0.21 0.22 -0.04 -0.04 7.28 7.20 2nsvA10 PHE 6 HE2 -0.08 0.00 -0.29 -0.04 7.38 6.97 2nsvA10 PHE 6 HZ 0.06 0.10 -0.49 -0.04 7.32 6.94 2nsvA10 THR 7 H -0.26 0.18 -0.42 -0.55 8.28 7.24 2nsvA10 THR 7 HA -0.33 0.31 0.84 -0.75 4.39 4.46 2nsvA10 THR 7 HB -0.12 -0.01 -0.07 -0.04 4.32 4.08 2nsvA10 THR 7 HG23 0.00 0.01 -0.38 -0.04 1.22 0.81 2nsvA10 PRO 8 HA -0.32 0.11 0.44 -0.51 4.44 4.16 2nsvA10 PRO 8 HB2 -0.04 0.03 0.09 -0.04 2.28 2.32 2nsvA10 PRO 8 HB3 0.01 0.05 -0.05 -0.04 2.02 1.99 2nsvA10 PRO 8 HG2 -0.14 0.02 -0.01 -0.04 2.03 1.86 2nsvA10 PRO 8 HG3 -0.13 0.03 -0.06 -0.04 2.03 1.83 2nsvA10 PRO 8 HD2 -0.32 0.07 0.15 -0.04 3.68 3.54 2nsvA10 PRO 8 HD3 -0.93 0.46 -0.17 -0.04 3.65 2.97 2nsvA10 ASP 9 H -0.20 0.02 -0.63 -0.55 8.40 7.05 2nsvA10 ASP 9 HA -0.05 0.19 0.65 -0.75 4.63 4.66 2nsvA10 ASP 9 HB2 -0.08 -0.04 0.01 -0.04 2.71 2.56 2nsvA10 ASP 9 HB3 -0.05 0.03 -0.09 -0.04 2.70 2.55 2nsvA10 THR 10 H -0.11 0.31 -0.41 -0.55 8.28 7.52 2nsvA10 THR 10 HA -0.02 0.13 0.62 -0.75 4.39 4.37 2nsvA10 THR 10 HB -0.03 0.01 -0.18 -0.04 4.32 4.07 2nsvA10 THR 10 HG23 -0.06 0.05 -0.04 -0.04 1.22 1.13 2nsvA10 CYS 11 H 0.01 0.35 -0.04 -0.55 8.50 8.28 2nsvA10 CYS 11 HA 0.10 0.15 0.58 -0.75 4.58 4.65 2nsvA10 CYS 11 HB2 -0.01 0.16 -0.20 -0.04 2.97 2.88 2nsvA10 CYS 11 HB3 0.32 -0.13 -0.05 -0.04 2.97 3.07 2nsvA10 ALA 12 H 0.23 0.19 0.05 -0.55 8.40 8.32 2nsvA10 ALA 12 HA -0.04 0.21 0.74 -0.75 4.34 4.50 2nsvA10 ALA 12 HB3 -0.20 0.00 0.13 -0.04 1.41 1.31 2nsvA10 TYR 13 H 0.25 0.45 -0.50 -0.55 8.29 7.94 2nsvA10 TYR 13 HA 0.06 0.08 0.73 -0.75 4.56 4.69 2nsvA10 TYR 13 HB2 0.34 0.03 -0.10 -0.04 3.06 3.28 2nsvA10 TYR 13 HB3 0.07 -0.02 -0.03 -0.04 2.98 2.97 2nsvA10 TYR 13 HD2 0.04 -0.10 -0.21 -0.04 7.15 6.83 2nsvA10 TYR 13 HE2 0.00 0.01 -0.08 -0.04 6.85 6.74 2nsvA10 GLY 14 H 0.14 0.05 0.14 -0.55 8.43 8.21 2nsvA10 GLY 14 HA2 0.15 0.25 0.73 -0.51 4.01 4.63 2nsvA10 GLY 14 HA3 0.09 0.02 0.30 -0.51 4.01 3.91 2nsvA10 ASP 15 H 0.11 -0.01 0.11 -0.55 8.40 8.06 2nsvA10 ASP 15 HA 0.06 0.30 0.83 -0.75 4.63 5.06 2nsvA10 ASP 15 HB2 0.00 -0.10 0.07 -0.04 2.71 2.64 2nsvA10 ASP 15 HB3 -0.02 -0.09 0.11 -0.04 2.70 2.66 2nsvA10 SER 16 H -0.10 0.19 0.15 -0.55 8.46 8.16 2nsvA10 SER 16 HA -1.68 0.23 0.56 -0.75 4.49 2.84 2nsvA10 SER 16 HB2 -0.19 0.03 -0.14 -0.04 3.95 3.61 2nsvA10 SER 16 HB3 0.08 0.20 -0.05 -0.04 3.93 4.11 2nsvA10 ASN 17 H -0.12 0.08 0.06 -0.55 8.53 8.00 2nsvA10 ASN 17 HA -0.08 0.15 0.40 -0.75 4.76 4.48 2nsvA10 ASN 17 HB2 -0.08 0.02 0.12 -0.04 2.88 2.90 2nsvA10 ASN 17 HB3 -0.04 -0.02 0.04 -0.04 2.79 2.72 2nsvA10 ASN 17 HD21 -0.12 -0.03 0.04 -0.04 7.03 6.88 2nsvA10 ASN 17 HD22 -0.09 0.07 0.01 -0.04 7.74 7.69 2nsvA10 THR 18 H -0.05 -0.02 -0.31 -0.55 8.28 7.34 2nsvA10 THR 18 HA 0.05 0.16 0.45 -0.75 4.39 4.29 2nsvA10 THR 18 HB 0.02 -0.05 0.04 -0.04 4.32 4.29 2nsvA10 THR 18 HG23 0.10 0.04 -0.09 -0.04 1.22 1.22 2nsvA10 ALA 19 H -0.18 0.19 -0.48 -0.55 8.40 7.38 2nsvA10 ALA 19 HA -0.20 0.06 0.28 -0.75 4.34 3.73 2nsvA10 ALA 19 HB3 -0.67 0.06 0.05 -0.04 1.41 0.81 2nsvA10 TRP 20 H 0.04 0.58 -0.13 -0.55 7.97 7.90 2nsvA10 TRP 20 HA 0.24 0.04 0.32 -0.75 4.62 4.47 2nsvA10 TRP 20 HB2 0.30 -0.04 0.09 -0.04 3.23 3.55 2nsvA10 TRP 20 HB3 0.04 0.05 0.12 -0.04 3.23 3.39 2nsvA10 TRP 20 HD1 0.05 0.05 -0.50 -0.04 7.22 6.78 2nsvA10 TRP 20 HE1 0.04 0.05 -0.06 -0.04 10.20 10.20 2nsvA10 TRP 20 HE3 0.29 -0.06 0.00 -0.04 7.59 7.78 2nsvA10 TRP 20 HZ2 -0.01 0.06 -0.06 -0.04 7.44 7.39 2nsvA10 TRP 20 HZ3 -0.28 -0.13 -0.05 -0.04 7.13 6.64 2nsvA10 TRP 20 HH2 -0.19 0.01 -0.53 -0.04 7.19 6.43 2nsvA10 THR 21 H 0.23 0.37 -0.39 -0.55 8.28 7.95 2nsvA10 THR 21 HA 0.28 0.06 0.38 -0.75 4.39 4.36 2nsvA10 THR 21 HB 0.11 0.02 0.30 -0.04 4.32 4.70 2nsvA10 THR 21 HG23 0.08 -0.02 -0.14 -0.04 1.22 1.10 2nsvA10 THR 22 H 0.10 1.04 0.03 -0.55 8.28 8.90 2nsvA10 THR 22 HA 0.09 -0.01 0.28 -0.75 4.39 4.00 2nsvA10 THR 22 HB 0.29 0.05 0.05 -0.04 4.32 4.68 2nsvA10 THR 22 HG23 0.22 -0.03 -0.02 -0.04 1.22 1.35 2nsvA10 CYS 23 H 0.00 0.21 -1.00 -0.55 8.50 7.16 2nsvA10 CYS 23 HA -0.03 -0.00 0.64 -0.75 4.58 4.43 2nsvA10 CYS 23 HB2 -0.12 0.15 0.13 -0.04 2.97 3.08 2nsvA10 CYS 23 HB3 -0.17 -0.01 -0.02 -0.04 2.97 2.73 2nsvA10 THR 24 H -0.01 0.55 0.08 -0.55 8.28 8.35 2nsvA10 THR 24 HA -0.06 0.02 0.59 -0.75 4.39 4.19 2nsvA10 THR 24 HB 0.10 -0.05 0.16 -0.04 4.32 4.50 2nsvA10 THR 24 HG23 -0.33 0.01 -0.06 -0.04 1.22 0.80 2nsvA10 THR 25 H 0.02 0.44 -0.73 -0.55 8.28 7.45 2nsvA10 THR 25 HA 0.04 0.16 0.74 -0.75 4.39 4.57 2nsvA10 THR 25 HB 0.04 -0.02 -0.03 -0.04 4.32 4.28 2nsvA10 THR 25 HG23 0.06 0.05 -0.30 -0.04 1.22 0.99 2nsvA10 PRO 26 HA 0.02 0.01 0.58 -0.51 4.44 4.54 2nsvA10 PRO 26 HB2 0.02 0.01 0.06 -0.04 2.28 2.32 2nsvA10 PRO 26 HB3 0.02 0.03 0.11 -0.04 2.02 2.15 2nsvA10 PRO 26 HG2 0.02 0.00 0.13 -0.04 2.03 2.15 2nsvA10 PRO 26 HG3 0.02 0.05 0.10 -0.04 2.03 2.17 2nsvA10 PRO 26 HD2 0.03 0.08 0.18 -0.04 3.68 3.94 2nsvA10 PRO 26 HD3 0.03 0.19 0.20 -0.04 3.65 4.03 2nsvA10 GLY 27 H 0.02 0.14 0.16 -0.55 8.43 8.21 2nsvA10 GLY 27 HA2 0.02 0.15 0.52 -0.51 4.01 4.19 2nsvA10 GLY 27 HA3 0.03 -0.01 0.33 -0.51 4.01 3.85 2nsvA10 GLN 28 H 0.03 0.09 0.17 -0.55 8.47 8.21 2nsvA10 GLN 28 HA 0.02 0.28 1.02 -0.75 4.36 4.93 2nsvA10 GLN 28 HB2 0.02 0.04 0.08 -0.04 2.15 2.25 2nsvA10 GLN 28 HB3 0.02 0.04 0.03 -0.04 2.02 2.07 2nsvA10 GLN 28 HG2 0.03 -0.19 0.14 -0.04 2.40 2.34 2nsvA10 GLN 28 HG3 0.02 0.04 -0.06 -0.04 2.39 2.35 2nsvA10 GLN 28 HE21 0.02 0.01 -0.00 -0.04 6.97 6.95 2nsvA10 GLN 28 HE22 0.01 0.03 0.01 -0.04 7.69 7.69 2nsvA10 THR 29 H 0.04 0.08 0.05 -0.55 8.28 7.90 2nsvA10 THR 29 HA 0.05 0.17 0.93 -0.75 4.39 4.79 2nsvA10 THR 29 HB 0.04 -0.07 0.06 -0.04 4.32 4.31 2nsvA10 THR 29 HG23 0.03 0.02 -0.24 -0.04 1.22 0.99 2nsvA10 CYS 30 H 0.05 0.23 -0.18 -0.55 8.50 8.05 2nsvA10 CYS 30 HA 0.02 0.28 0.60 -0.75 4.58 4.73 2nsvA10 CYS 30 HB2 0.03 0.02 0.19 -0.04 2.97 3.17 2nsvA10 CYS 30 HB3 0.05 -0.06 0.07 -0.04 2.97 2.98 2nsvA10 TYR 31 H 0.14 -0.01 -0.07 -0.55 8.29 7.80 2nsvA10 TYR 31 HA -0.06 0.28 0.83 -0.75 4.56 4.86 2nsvA10 TYR 31 HB2 -0.04 0.08 -0.03 -0.04 3.06 3.03 2nsvA10 TYR 31 HB3 -0.02 -0.02 0.02 -0.04 2.98 2.91 2nsvA10 TYR 31 HD2 -0.04 0.04 -0.14 -0.04 7.15 6.96 2nsvA10 TYR 31 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.77 2nsvA10 THR 32 H 0.10 -0.09 -0.14 -0.55 8.28 7.60 2nsvA10 THR 32 HA 0.05 0.20 0.57 -0.75 4.39 4.45 2nsvA10 THR 32 HB 0.06 -0.09 0.16 -0.04 4.32 4.41 2nsvA10 THR 32 HG23 0.04 0.02 -0.01 -0.04 1.22 1.23 2nsvA10 CYS 33 H 0.00 0.32 -0.30 -0.55 8.50 7.97 2nsvA10 CYS 33 HA 0.01 0.12 0.44 -0.75 4.58 4.39 2nsvA10 CYS 33 HB2 -0.00 -0.05 -0.02 -0.04 2.97 2.86 2nsvA10 CYS 33 HB3 0.04 0.06 0.15 -0.04 2.97 3.17 2nsvA10 CYS 34 H -0.08 0.22 -0.41 -0.55 8.50 7.68 2nsvA10 CYS 34 HA 0.18 0.02 0.20 -0.75 4.58 4.22 2nsvA10 CYS 34 HB2 -0.29 0.17 -0.06 -0.04 2.97 2.74 2nsvA10 CYS 34 HB3 -0.12 -0.06 0.00 -0.04 2.97 2.75 2nsvA10 SER 35 H -0.08 0.13 -1.21 -0.55 8.46 6.75 2nsvA10 SER 35 HA -0.04 0.09 0.58 -0.75 4.49 4.36 2nsvA10 SER 35 HB2 -0.11 -0.02 0.04 -0.04 3.95 3.83 2nsvA10 SER 35 HB3 -0.05 0.18 0.07 -0.04 3.93 4.09 2nsvA10 SER 36 H -0.03 0.66 -0.37 -0.55 8.46 8.17 2nsvA10 SER 36 HA -0.01 0.16 0.78 -0.75 4.49 4.66 2nsvA10 SER 36 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 2nsvA10 SER 36 HB3 0.01 0.02 0.27 -0.04 3.93 4.18 2nsvA10 CYS 37 H -0.09 0.08 -0.08 -0.55 8.50 7.87 2nsvA10 CYS 37 HA -0.19 0.26 0.77 -0.75 4.58 4.67 2nsvA10 CYS 37 HB2 -0.35 0.19 -0.26 -0.04 2.97 2.50 2nsvA10 CYS 37 HB3 -0.92 -0.09 -0.05 -0.04 2.97 1.87 2nsvA10 PHE 38 H 0.01 0.37 -0.01 -0.55 8.34 8.15 2nsvA10 PHE 38 HA 0.16 -0.07 0.61 -0.75 4.62 4.56 2nsvA10 PHE 38 HB2 -0.03 0.43 -0.20 -0.04 3.15 3.32 2nsvA10 PHE 38 HB3 0.08 -0.52 -0.04 -0.04 3.06 2.53 2nsvA10 PHE 38 HD2 0.16 -0.11 0.06 -0.04 7.28 7.36 2nsvA10 PHE 38 HE2 0.15 0.00 -0.03 -0.04 7.38 7.46 2nsvA10 PHE 38 HZ 0.10 -0.04 -0.03 -0.04 7.32 7.31 2nsvA10 ASP 39 H 0.29 -0.19 0.11 -0.55 8.40 8.07 2nsvA10 ASP 39 HA 0.07 0.37 0.87 -0.75 4.63 5.19 2nsvA10 ASP 39 HB2 0.10 0.15 0.02 -0.04 2.71 2.94 2nsvA10 ASP 39 HB3 0.16 -0.23 0.26 -0.04 2.70 2.84 2nsvA10 VAL 40 H 0.05 -0.12 0.25 -0.55 8.24 7.87 2nsvA10 VAL 40 HA -0.03 0.33 0.91 -0.75 4.13 4.59 2nsvA10 VAL 40 HB 0.00 0.06 -0.10 -0.04 2.12 2.04 2nsvA10 VAL 40 HG13 -0.02 -0.02 -0.01 -0.04 0.97 0.88 2nsvA10 VAL 40 HG23 -0.03 0.03 0.04 -0.04 0.95 0.94 2nsvA10 VAL 41 H -0.08 0.03 0.24 -0.55 8.24 7.89 2nsvA10 VAL 41 HA -0.36 0.24 0.56 -0.75 4.13 3.82 2nsvA10 VAL 41 HB -0.87 -0.05 0.12 -0.04 2.12 1.28 2nsvA10 VAL 41 HG13 -0.72 0.05 -0.02 -0.04 0.97 0.23 2nsvA10 VAL 41 HG23 -0.04 0.04 0.06 -0.04 0.95 0.97 2nsvA10 GLY 42 H -0.07 -0.04 0.12 -0.55 8.43 7.90 2nsvA10 GLY 42 HA2 -0.38 0.20 0.41 -0.51 4.01 3.73 2nsvA10 GLY 42 HA3 0.18 -0.03 0.37 -0.51 4.01 4.03 2nsvA10 GLU 43 H -0.10 -0.11 -0.58 -0.55 8.60 7.26 2nsvA10 GLU 43 HA -0.21 0.23 0.40 -0.75 4.29 3.95 2nsvA10 GLU 43 HB2 0.06 0.07 -0.21 -0.04 2.09 1.97 2nsvA10 GLU 43 HB3 -0.06 -0.02 -0.21 -0.04 1.99 1.67 2nsvA10 GLU 43 HG2 -0.16 -0.04 -0.35 -0.04 2.34 1.75 2nsvA10 GLU 43 HG3 -0.12 0.06 -0.21 -0.04 2.34 2.04 2nsvA10 GLN 44 H -0.22 0.43 -0.24 -0.55 8.47 7.89 2nsvA10 GLN 44 HA -0.15 0.10 0.50 -0.75 4.36 4.06 2nsvA10 GLN 44 HB2 -0.11 -0.04 0.12 -0.04 2.15 2.08 2nsvA10 GLN 44 HB3 -0.13 0.11 0.20 -0.04 2.02 2.17 2nsvA10 GLN 44 HG2 -0.18 -0.09 0.05 -0.04 2.40 2.14 2nsvA10 GLN 44 HG3 -0.29 0.13 0.15 -0.04 2.39 2.34 2nsvA10 GLN 44 HE21 -0.26 -0.04 -0.04 -0.04 6.97 6.59 2nsvA10 GLN 44 HE22 -0.13 -0.00 -0.07 -0.04 7.69 7.45 2nsvA10 ALA 45 H -0.40 0.40 -0.32 -0.55 8.40 7.54 2nsvA10 ALA 45 HA -0.13 0.10 0.61 -0.75 4.34 4.16 2nsvA10 ALA 45 HB3 -0.41 -0.06 0.06 -0.04 1.41 0.96 2nsvA10 CYS 46 H -0.63 0.43 -0.24 -0.55 8.50 7.51 2nsvA10 CYS 46 HA -1.41 0.05 0.47 -0.75 4.58 2.94 2nsvA10 CYS 46 HB2 -1.94 0.01 0.16 -0.04 2.97 1.16 2nsvA10 CYS 46 HB3 -0.77 0.03 0.14 -0.04 2.97 2.33 2nsvA10 GLN 47 H -0.32 0.27 -0.47 -0.55 8.47 7.40 2nsvA10 GLN 47 HA -0.17 0.02 0.36 -0.75 4.36 3.82 2nsvA10 GLN 47 HB2 -0.12 0.05 0.14 -0.04 2.15 2.18 2nsvA10 GLN 47 HB3 0.03 -0.02 -0.04 -0.04 2.02 1.95 2nsvA10 GLN 47 HG2 -0.13 -0.05 0.03 -0.04 2.40 2.20 2nsvA10 GLN 47 HG3 -0.35 0.15 0.06 -0.04 2.39 2.20 2nsvA10 GLN 47 HE21 0.10 0.01 -0.02 -0.04 6.97 7.02 2nsvA10 GLN 47 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.61 2nsvA10 MET 48 H -0.07 0.24 -0.29 -0.55 8.47 7.80 2nsvA10 MET 48 HA 0.01 0.06 0.37 -0.75 4.52 4.21 2nsvA10 MET 48 HB2 0.01 0.09 0.07 -0.04 2.15 2.27 2nsvA10 MET 48 HB3 0.02 -0.03 -0.00 -0.04 2.03 1.98 2nsvA10 MET 48 HG2 -0.01 -0.04 0.00 -0.04 2.63 2.55 2nsvA10 MET 48 HG3 -0.03 0.06 0.08 -0.04 2.56 2.63 2nsvA10 MET 48 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.05 2nsvA10 SER 49 H -0.05 0.12 -0.54 -0.55 8.46 7.44 2nsvA10 SER 49 HA 0.11 0.03 0.44 -0.75 4.49 4.32 2nsvA10 SER 49 HB2 0.17 0.09 0.16 -0.04 3.95 4.33 2nsvA10 SER 49 HB3 -0.12 0.01 -0.03 -0.04 3.93 3.75 2nsvA10 ALA 50 H -0.11 0.69 -0.12 -0.55 8.40 8.32 2nsvA10 ALA 50 HA -0.05 -0.06 0.31 -0.75 4.34 3.79 2nsvA10 ALA 50 HB3 0.09 0.04 0.09 -0.04 1.41 1.59 2nsvA10 GLN 51 H 0.01 0.12 0.08 -0.55 8.47 8.14 2nsvA10 GLN 51 HA 0.02 0.21 0.92 -0.75 4.36 4.75 2nsvA10 GLN 51 HB2 0.04 0.19 0.12 -0.04 2.15 2.46 2nsvA10 GLN 51 HB3 0.03 -0.09 0.23 -0.04 2.02 2.15 2nsvA10 GLN 51 HG2 0.02 0.09 0.03 -0.04 2.40 2.50 2nsvA10 GLN 51 HG3 0.04 -0.00 0.02 -0.04 2.39 2.40 2nsvA10 GLN 51 HE21 0.02 0.02 0.02 -0.04 6.97 6.99 2nsvA10 GLN 51 HE22 0.02 -0.06 0.01 -0.04 7.69 7.62 2nsvA10 CYS 52 H 0.02 0.25 -0.37 -0.55 8.50 7.85 2nsvA10 CYS 52 HA 0.01 0.26 0.65 -0.75 4.58 4.75 2nsvA10 CYS 52 HB2 0.03 -0.09 -0.03 -0.04 2.97 2.84 2nsvA10 CYS 52 HB3 0.02 -0.04 0.03 -0.04 2.97 2.94